• 한국대기환경학회:학술대회논문집
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• 한국대기환경학회 2003년도 춘계학술대회 논문집
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• pp.163-164
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• 2003

Reaction dynamics plays an essential role in understanding the microscopic mechanism of elementary chemical processes at the molecular level. Detailed studies of the reactions of atomic species such as hydrogen and second-row atoms with small closed-shell molecules have provided important insights into hydrocarbon synthesis, combustion, interstellar space and atmospheric chemistry. Despite its mechanistic significance, however, the investigations of atom-radical reaction dynamics are quite scarce in comparison to the extensive studies of atom-molecule reactions. (omitted)

• 대한기계학회:학술대회논문집
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• 대한기계학회 2000년도 춘계학술대회논문집B
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• pp.906-912
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• 2000

In this study, for the use of LFG, the burning velocities of LFG and LFG mixed fuels have been numerically analyzed. C3 reaction mechanism which consists of 92 species and 621 reaction was adopted in the calculation. The results show that the burning velocities of LFG and LFG mixed fuels are obtained as a function of $CH_4$ and LFG percentage at stoichiometric conditions. In addition, the correlations of burning velocities LFG and LFG mixed fuels were obtained over a wide range of the equivalence ratio. The comparison of burning velocity correlated from numerically calculated results with experimental ones shows good agreements. From these results, the suggested burning velocity correlations far LFG and LFG mixed fuels in this study can be applied to the practical utilization of LFG.

• 대한기계학회논문집B
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• 제25권10호
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• pp.1303-1310
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• 2001

In order to be applicable to the combustion modelling of stratified charged combustion like that of - lean burn and GDI engine, the correlations of laminar burring velocities fur several hydrocarbon fuels and methanol are needed over a wide range of equivalence ratio, pressure and temperature. In this study, these correlations are modeled in the 1311owing form based on the experimental and Muller\`s modeling results for several fuels, where $\alpha$, ξ, and ξ are functions of pressure and temperature, $S_{L}$ =$\alpha$ exp[-ξ($\Phi$-$\Phi$$_{m}$)$^{2}$ -exp {-ζ($\Phi$-$\Phi$$_{m}$)}-ζ($\Phi$-$\Phi$$_{m}$)]. By using the results calculated by PREMIX code with Sloane\`s detailed chemical reaction mechanism for propane, it is verified that the coefficients of the abode modeling can be determined by considering laminar burning velocity data only in a range of equivalence ratio less than $\Phi$$_{m}$. Therefore, Muller\`s modeling results can be adopted leer modeling of the pressure and temperature dependency. Compared with the results of the existing Keck'and Gulder's models, those of the present one showed the good agreement of the recent experimental data, especially in the range of lean and rich sides.s.des.s.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2000년도 추계학술대회논문집B
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• pp.704-709
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• 2000

Laminar burning velocities of propane- and iso-octane-air mixtures have been numerically modelled over a wide range of equivalence ratio, pressure and temperature. These correlations are applicable to the modelling of stratified charged combustion like that of lean bum and GDI engine combustion. The numerical models are based on the results calculated by PREMIX code with Sloane's detailed chemical reaction mechanism for propane and FlameMaster code with Peters' for iso-octane. Laminar burning velocity for two fuels showed a pressure and temperature dependence in the following form, in the range of $0.1{\sim}4MPa$, and $300{\sim}1000K$, respectively. $S_L={\alpha}\;{\exp}[-\xi({\phi}-{\phi}_m)^2-{\exp}\{-{\xi}({\phi}-{\phi}_m)\}-{\xi}({\phi}-{\phi}_m)]$ where ${\phi}_m=1.07$, and both of ${\alpha}$ and ${\xi}$ are functions of pressure and temperature. Compared with the results of the existing models, those of the present one showed the good agreement of the recent experiment data, especially in the range of lean and rich sides. Judging from the calculated results of the stratified charged combustion by using STAR-CD, the above modelling prove to be more suitable than the other ones.

• 한국연소학회지
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• 제13권1호
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• pp.17-22
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• 2008

A partly implicit/quasi-explicit method is introduced for the solution of detailed chemical kinetics with stiff source terms based on the standard fourth-order Runge-Kutta scheme. Present method solves implicitly only the stiff reaction rate equations, whereas the others explicitly. The stiff equations are selected based on the survey of the chemical Jaconian matrix and its Eigenvalues. As an application of the present method constant pressure combustion was analyzed by a detailed mechanism of hydrogen-air combustion with NOx chemistry. The sensitivity analysis reveals that only the 4 species in NOx chemistry has strong stiffness and should be solved implicitly among the 13 species. The implicit solution of the 4 species successfully predicts the entire process with same accuracy and efficiency at half the price.

• 한국자동차공학회논문집
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• 제7권5호
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• pp.40-54
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• 1999

The flame structure and soot formation in the counterflow Ethylene-Air nonpremixed flame are numerically analyzed. The present soot reaction mechanism involves nucleation, surface growth, particle coagulation, and oxidation steps. The gas phase chemistry and the soot nucleation, surface growth reactions are coupled by assuming that the nucleation and soot mass growth has the certain relationship with the concentration of benzene and acetylene. In terms of the centerline velocity and the soot volume fraction, the predicted results are compared with the experimental data. The detailed discussion has been made for the sensitivity of model constants and the deficiencies of the present model. Numerical results indicated that the acetylene addition to the soot surface plays the dominant role in the soot mass growth for the counterflow nonpremixed flame.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2002년도 춘계 학술대회논문집
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• pp.115-120
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• 2002

A two-dimensional direct numerical simulations was peformed to investigate the flame structure of $CH_4/N_2$-Air counterflow nonpremixed flame interacting with a single vortex. The detailed transport properties and a modified 16-step augmented reduced mechanism based on Miller and Bowman's detailed reaction mechanism were adopted in this calculation. To quantify the strain on flame induced by a vortex, a scalar dissipation rate (SDR) is introduced. Results show that the fuel- and air-side vortex cause an unsteady extinction. In this case, the flame interacting with a vortex is extinguished in much larger SDR than steady flame. It was also found that air- side vortex extinguishes a flame more rapidly than fuel -side vortex.

• 공업화학
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• 제16권1호
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• pp.9-14
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• 2005

펜톤 반응(2가 철+과산화수소)은 오늘날 환경기술분야에서 응용 가능성이 높아 큰 주목을 받고 있으며, 그 원리를 응용한 새로운 기술들이 활발하게 연구되고 있다. 하지만 다양한 응용 연구에도 불구하고, 그 화학반응의 상세한 메커니즘은 아직도 명확히 밝혀지지 않았으며 연구자들 사이에 여전히 논쟁이 진행되고 있다. 지금까지 학계에서는 펜톤 반응에서 생성되는 (산화)반응성이 큰 화학종으로 수산화 라디칼 또는 고가 산화철 복합체가 제시되어 왔는데, 본고에서는 이러한 논의들의 핵심적인 내용을 비판적으로 정리, 고찰하고자 하였다.

• Bulletin of the Korean Chemical Society
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• 제35권9호
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• pp.2673-2678
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• 2014

The detailed mechanisms of the efficient $\small{L}$-proline and pyrrolidine catalyzed transamidation of acetamide with benzylamine have been investigated using density functional theory (DFT) calculations. Our calculated results show: (1) the mechanisms of two catalytic cycle reactions are similar. However, the rate-determining steps of their reactions are different for the whole catalytic process. One is the intramolecular nucleophilic addition reaction of 1-COM, the other is hydrolysis reaction of 2-C. (2) COOH group of $\small{L}$-proline is essential for efficient transamidation. The computational results are in good agreement with the experiment finding and mechanism resported by Rao et al. for $\small{L}$-proline-catalyzed synthesis of amidesin good to excellent yields.

• 한국식품영양과학회지
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• 제9권1호
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• pp.59-73
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• 1980

A detailed procedure was described for the isolation of cratine kinase (ATP-Creatine phosphotransferase, E. C. 2. 7. 3. 2.) from the muscle of the snake Bungarus fasciatus. The original isolation procedure of Kuby et al. for the rabbit muscle enzyme has been modified and extended to include a chromatographic step. The properties of the enzyme have been investigated and kinetic constants for the reverse reactions determined as the followings: 1) A molecular weight of the enzyme was determined by gel filteration on Sephadex G-100 and by electrophoresis on SDS-polyacrylamide was 86,000. 2) Two reactive sulphydryl groups were detected with dithiobis nitrobenzoic acid (DTNB). 3) The nucleotide substrate specificity in the reverse reaction was determined as ADP*2'-dADP＞GDP＞XDP＞UDP with magnesium as the activating metal ion. 4) The order of the metal specificity in the reverse reaction Mg>Mn>$Ca{\sim}Co$ was determined with ADP as substrate. 5) A detailed kinetic analysis was carried out in the reverse direction with $MaADP^-$ as the nucleotide substrate. Initial velocity and product inhibition studies($MaADP^{2-}$ competitive with respect to MgADP- and noncompetitive with respect to $N-phosphorycreatine^{2-}$ ; Creatine competitive with respect to $N-phosphorycreatine^{2-}$ and noncompetitive with respect to Ma $ADP^-)$ indicated that the reaction obeyed a sequential mechanism of the rapid equilibrium random type.